iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 456

Identifiers

  • Canonical SMILES: 
    CC(C)Cc1c(O)c(O)c(O)c2c1oc(C)c(-c1ccccc1)c2=O
  • IUPAC name: 
    5,6,7-trihydroxy-2-methyl-8-(2-methylpropyl)-3-phenylchromen-4-one
  • InChi: 
    InChI=1S/C20H20O5/c1-10(2)9-13-16(21)19(24)18(23)15-17(22)14(11(3)25-20(13)15)12-7-5-4-6-8-12/h4-8,10,21,23-24H,9H2,1-3H3
  • InChiKey: 
    VOKVHQWUUIPROY-UHFFFAOYSA-N

External links


12158631
CHEMBL389660
23285207

External search

Bibliography (1)

Publication Name
Tang G, Ding K, Nikolovska-Coleska Z, Yang CY, Qiu S, Shangary S, Wang R, Guo J, Gao W, Meagher J, Stuckey J, Krajewski K, Jiang S, Roller PP, Wang S. . Structure-based design of flavonoid compounds as a new class of small-molecule inhibitors of the anti-apoptotic Bcl-2 proteins. Journal of medicinal chemistry. 5

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.47 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 340.13 g/mol
HBA 5
HBD 3
HBA + HBD 8
AlogP 4.97
TPSA 86.99
RB 3
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17552510 5 BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.47
17552510 5 MCL1
Q07820
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.40
Ta Structure Name Drugbank ID
0.6609 Genistein DB01645
0.6435 Daidzein DB13182
0.6417 Biochanin A DB15334
0.6250 Formononetin DB15335
0.6198 Isoformononetin DB04202
0.5920 Ipriflavone DB13618
0.5655 Puerarin DB12290
0.5633 Icaritin DB12672
0.5523 Alvocidib DB03496
0.5482 Hispidulin DB14008
0.5469 Apigenin DB07352
0.5454 Tricetin DB08230
0.5454 Luteolin DB15584
0.5354 Chrysin DB15581
0.5304 Isoflavone DB12007